Systems and methods for reducing a number of test objects in a test object dataset are provided. A target model with a first computational complexity is applied to a subset of test objects from the test object dataset and a target object, thereby obtaining a subset of target results. A predictive model with a second computational complexity is trained using the subset of test objects and the subset of target results. The predictive model is applied to the plurality of test objects, thereby obtaining a plurality of predictive results. A portion of the test objects are eliminated from the plurality of test objects based at least in part on the plurality of predictive results. The method determines whether one or more predefined reduction criteria are satisfied. When the predefined reduction criteria are not satisfied, an additional subset of test objects and target results are obtained, and the method is repeated.

Methods and systems are provided for designing an allosteric modulator library begin with identifying a plurality of different allosteric sites on a plurality of different proteins. Biophysical information for each of the allosteric sites is recorded and structural, charge and other chemical properties at each of the allosteric sites are calculated. The biophysical information and calculated properties are analyzed to create a set of functional groups distribution in allosteric modulators. Using this information, existing chemical libraries and fragment libraries are screened for compounds that strongly interact with the set of residues in the allosteric sites. From that, a plurality of new chemical compounds are generated, evaluated and stored in a chemical library that is optimized for allosteric modulator discovery.

Methods and systems are provided for designing an allosteric modulator library begin with identifying a plurality of different allosteric sites on a plurality of different proteins. Biophysical information for each of the allosteric sites is recorded and structural, charge and other chemical properties at each of the allosteric sites are calculated. The biophysical information and calculated properties are analyzed to create a set of functional groups distribution in allosteric modulators. Using this information, existing chemical libraries and fragment libraries are screened for compounds that strongly interact with the set of residues in the allosteric sites. From that, a plurality of new chemical compounds are generated, evaluated and stored in a chemical library that is optimized for allosteric modulator discovery.

A method for identifying a potentially useful molecular combination includes applying a selection procedure to a compound to identify a first set of candidate molecules, the procedure including providing a chemical synthesis scheme, a virtual scaffold molecule of the compound, and a virtual reactant fragment to react with the scaffold molecule according to the scheme; preparing the reactant fragment and the scaffold molecule for analyzing combinations of them; designating a remaining scaffold subset and a remaining fragment subset if a product molecule can be formed from them; rotating the fragment subset about an axis connecting the scaffold subset and the fragment subset incrementally through 360 degrees; and identifying potentially useful combinations of the reactant fragment and the scaffold molecule; identifying a set of combinatorial fragments from the first set of candidates; and applying the selection procedure to the set of combinatorial fragments to identify a second set of candidate molecules.

Embodiments in accordance with the present disclosure are directed to polymer beads and uses thereof, including forming libraries of compounds for screening and assay purposes. An example method includes using logic circuitry to: select a plurality of molecules that include a plurality of subgroups, each of the plurality of molecules exhibiting a mass spectrometry characteristic that is distinguishable from mass spectrometry characteristics of other molecules of the plurality, and assign the plurality of molecules with a position in a sequence of a plurality of synthetic compounds forming a library. The method further includes defining, as data in a memory circuit of the logic circuitry, the plurality of synthetic compounds that are sequenceable via mass spectrometry using the assigned positions of the plurality of molecules for communicating to other circuitry for formation thereof via coupling chemistry or screening of a particular function.

Embodiments in accordance with the present disclosure are directed to polymer beads and uses thereof, including forming libraries of compounds for screening and assay purposes. An example method includes using logic circuitry to: select a plurality of molecules that include a plurality of subgroups, each of the plurality of molecules exhibiting a mass spectrometry characteristic that is distinguishable from mass spectrometry characteristics of other molecules of the plurality, and assign the plurality of molecules with a position in a sequence of a plurality of synthetic compounds forming a library. The method further includes defining, as data in a memory circuit of the logic circuitry, the plurality of synthetic compounds that are sequenceable via mass spectrometry using the assigned positions of the plurality of molecules for communicating to other circuitry for formation thereof via coupling chemistry or screening of a particular function.

A drug library management system generates versions of drug library data that can be used by infusion pumps, and version of drug library data that can be used by systems or components in a clinical environment other than infusion pumps. One version of the drug library data may be customized for a particular infusion pump, while another version may be a generalized version that can be used by middleware systems that process messages received from various infusion pumps that are using a different version of the drug library data. The generalized version may be archived separately from a drug library database used by the drug library management system to generate the various versions.

A drug library management system generates versions of drug library data that can be used by infusion pumps, and version of drug library data that can be used by systems or components in a clinical environment other than infusion pumps. One version of the drug library data may be customized for a particular infusion pump, while another version may be a generalized version that can be used by middleware systems that process messages received from various infusion pumps that are using a different version of the drug library data. The generalized version may be archived separately from a drug library database used by the drug library management system to generate the various versions.

A composition-of-matter comprising a crystallized form of a large ribosomal (50S) subunit of a pathogenic bacterium, and the atomic coordinates of the three-dimensional structure thereof are provided herein, as well as methods for crystallizing the same, and using the atomic coordinates of the same to design de novo ligands with high specificity thereto.

A composition-of-matter comprising a crystallized form of a large ribosomal (50S) subunit of a pathogenic bacterium, and the atomic coordinates of the three-dimensional structure thereof are provided herein, as well as methods for crystallizing the same, and using the atomic coordinates of the same to design de novo ligands with high specificity thereto.